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Chemical Physics Letters
North-Holland Publishing Co.
Chemical Physics Letters

North-Holland Publishing Co.

0009-2614

Chemical Physics Letters/Journal Chemical Physics LettersSCICCRISTPEIAHCI
正式出版
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    An active MoS2 with Pt-doping and sulfur vacancy for strengthen CO2 adsorption and fast Capture: A DFT approach

    Du, YueZhao, ShaofenTang, HaodongNi, Zheming...
    8页
    查看更多>>摘要：In this paper, MoS2_1V(S)_1Pt(Mo) was constructed to synergically enhance carbon dioxide adsorption on MoS2. DFT calculations show that MoS2_1V(S)_1Pt(Mo) can effectively break the transport barrier between MoS2 surface and CO2 molecules. S vacancies and Pt atoms act as electron transport bridges and simultaneously transport electrons to CO2 molecules. In MoS2_1V(S)_1Pt(Mo), S vacancies and Pt atoms transfer 0.06 e to CO2 molecules, respectively, which transfer more electrons than MoS2_1V(S) and MoS2_1Pt(Mo). It indicates that MoS2_1V(S)_1Pt(Mo) can synergistically enhance the electron transport efficiency, exhibiting the effect of 1 + 1 > 2. Meanwhile, the adsorption energy of CO2 molecules in MoS2_1V(S)_1Pt(Mo) is 0.44 eV, which is higher than MoS2_1V(S) and MoS2_1Pt(Mo), and its adsorption energy is 1.83 times higher than pristine MoS2. This indicates that sulfur vacancies and Pt doping can significantly enhance the CO2 adsorption performance, which provides a reliable idea for enhancing the carbon capture performance of Mo-based material systems.
      原文链接:
    • NSTL
    • Elsevier

    Systematic preparation method of a molecular model explicitly describing electron distributions for halogen bonds

    Hayakawa, DaichiTerauchi, NanakoIwasaki, AikaWatanabe, Yurie...
    9页
    查看更多>>摘要：We previously proposed a molecular model that explicitly describes electron distributions for the treatment of halogen bonds using the sum of squares of functions expanded by Gaussian functions. This study proposes a systematic preparation method for this model. The models are constructed using the density fitting method. The fitting parameters for the exchange repulsion and polarization terms are systematically determined based on the energy decomposition. We demonstrate that the constructed H2O and Br-2 models accurately reproduce the intermolecular halogen bonds. The interaction energies and their decompositions are in accordance with those obtained by the CCSD(T)/aug-cc-pVQZ calculations.
      原文链接:
    • NSTL
    • Elsevier

    Preparation of high load carbon fiber/graphene/bacterial cellulose/polyaniline electrodes facilitated by plasma towards high capacitive supercapacitors

    Tan, HuijunNavik, RahulLiu, ZhiyuanXiang, Qixuan...
    7页
    查看更多>>摘要：In this paper, a novel structured carbon fiber/graphene/bacterial cellulose/polyaniline composite with high capacitive performance was fabricated. Graphene and carbon fiber modified with oxygen plasma formed a two stage conductive network in composite supplying more pathways for charge carrier, thus improving charge carrier transfer performance. Oxygen plasma improved the hydrophilicity as well as produced more active sites on the surface of carbon fiber and graphene, leading to a higher PANI loading amount. The as-prepared composite presented high PANI loading amount of 6.95 mg/cm(2) and areal capacitance of 5.44F/cm(2) at the current density of 5 mA/cm(2).
      原文链接:
    • NSTL
    • Elsevier

    Intrinsic anion vacancy of Mo6X6 (X = S, Se, Te) nanowires as a promising nitrogen fixation catalysis: A first-principles study

    Cao, JingyiYin, WenjinZhang, QiYao, Yongsheng...
    9页
    查看更多>>摘要：Here, the performance of X vacancy of Mo6X6 (X = S, Se, Te) nanowires on nitrogen reduction reaction is investigated by DFT. Interestingly, the microstrain induced by X vacancy can adjust the electronic properties of nanowires, which enhances the adsorption and activation of N-2 molecules. Particularly, Gibbs energy change proves that X vacancy can significantly reduce the limiting potential to -0.26 V for S-v-Mo6S6, -0.42 V for Se-v-Mo6Se6, and -0.44 V for Te-v-Mo6Te6. This lower limiting potential mainly depends on the position of d-band center and the degree of hybridization of Mo and N atom orbital nearer the Fermi level.
      原文链接:
    • NSTL
    • Elsevier

    Nb-doped PtS2 monolayer for detection of C2H2 and C2H4 in on-load tap-changer of the oil-immersed transformers: A first-principles study

    Yao, WeiGuan, HongluZhang, KeyongWang, Guanrui...
    6页
    查看更多>>摘要：First-principles calculations are conducted to investigate the Nb-doped PtS2 (Nb-PtS2) monolayer for sensing C2H2 and C2H4 in the on-load tap-changer of the oil-immersed transformers. The adsorptions of two gases on the Nb-PtS2 monolayer are verified as chemisorption with adsorption energies of-2.47 and-1.0.91 eV, as confirmed by Hirshfeld analysis, charge density difference and orbital density of state. The band structure indicates the good sensing response of 1206.7% and-4717.4%, for C2H2 and C2H4 detections, suggesting its strong potential as a resistance-type gas sensor for their detections. This work paves the ways to explore novel PtS2-based gas sensor effectively.
      原文链接:
    • NSTL
    • Elsevier

    Theoretical exploration of external pressure impact on superconducting transition temperatures

    Hao, Tian
    5页
    查看更多>>摘要：An external pressure could raise superconducting transition temperatures T-c, which has been experimentally observed but hasn't been understood systematically. Utilizing superconducting transition temperature equations obtained with Eyring's rate process theory and free volume concept in our previous work, we have explored how an externally applied pressure could change T-c in this article, under an assumption that the pressure P could change the free volume available for electrons in a system. The electron traveling distance and/or inter-particle spacing between electrons could have a linear, power law, and exponential relationships with pressures, borrowed from the relationship between viscosity and the free volume of molecules for glass liquids. Predicted relationships between T-c and pressures can be used to explain currently observed experimental phenomena such as T-c linearly increasing with pressures, initially slowly increasing and then suddenly jumping to a very high level, or showing skewed saw tooth relationships, etc. Our findings may provide an alternative simple theoretical approach to understand pressure induced superconductivity phenomena, further clearing doubts on many seemingly unrelated experimental observations.
      原文链接:
    • NSTL
    • Elsevier

    Removal of methylene blue from water by ultrasound-assisted adsorption using low-cost bentonites

    Ciftci, Hakan
    9页
    查看更多>>摘要：This study focused on the comparison of ultrasound-assisted (UA) and conventional (shaking or stirring) adsorption techniques, taking into account the time-dependent adsorption capacities. Six different bentonite samples were used as adsorbents, and methylene blue (MB) was used as adsorbate. Effects of pH, contact time, MB initial concentration, and temperature on the UA-adsorption were also investigated. XRD analyzes showed that all the bentonite samples were mostly composed of montmorillonite clay minerals, while XRF analyzes showed that the samples contained high percentage of silicon and aluminum oxides (>= 70 wt%). Maximum zeta potential values (37.1-42.1 mV) were measured at pH 12 and, to confirm this, maximum adsorption capacities were also determined at this point. Ultrasound irradiation significantly increased the adsorption capacities of all bentonite samples in the early stages. For example, the adsorption capacity of the B-1 bentonite sample was measured as 388 mg/g by UA-adsorption at the first 5th minute, while it was 286 mg/g by conventional (C) adsorption technique at the same time. All bentonite samples showed increasing adsorption capacity with increased temperature confirming endothermic reaction. Maximum adsorption capacities of B-1, B-2, B-3, B-4, B-5, and B-6 bentonite samples with the 96-100 % MB removal percentages at selected conditions (pH: 11-12, temperature: 25 degrees C, contact time: 60 min, and MB initial concentrations for B-1: 800, B-2: 700, B-3,4: 650, B-5: 600, and B-6: 500 mg/L) were measured as 398, 342, 320, 296, 288, and 243 mg/g, respectively. Pseudo-second-order kinetic model and Langmuir isotherm model with higher correlation coefficients were found to be more suitable to explain the adsorption of MB cations onto bentonites. In addition, maximum adsorption capacities of B-1, B-2, B-3, B-4, B-5, and B-6 samples at 25 degrees C calculated from Langmuir isotherm data determined as 500, 454.5, 400, 384.6, 370, and 357.1 mg/g, respectively.
      原文链接:
    • NSTL
    • Elsevier

    A new insight into the influence of atomic motion on the mechanical properties of polyethylene chains

    Li, ChunJiang, HaidongHong, FengBi, Kedong...
    6页
    查看更多>>摘要：To investigate the potential mechanism affecting the mechanical properties of polyethylene (PE) are beneficial to its practical application. In this paper, the atomic motion is decomposed to reveal the underlying mechanisms of how PE mechanical properties are affected by temperature, strain rate, and inter-chain interaction, using molecular dynamics (MD) simulations. It is found that the underlying mechanism of temperature affecting mechanical properties of PE chains is further demonstrated to closely relate with the radial motion of PE atoms. The increasing motion range of PE atoms in the radial direction would result in a decrease of breaking stress and breaking strain of PE chains in the axial direction. In addition, the strain rates would suppress the radial movement range of the PE atoms, which strengthens the mechanical properties of the PE chain. In contrast, the introduction of interaction between PE chains by increasing the chain number causes the radial motion of atoms to be more intense, which reduces the strength of the polyethylene chains. These simulation results are highly expected to provide novel insight to understand the mechanism of materials' mechanical properties.
      原文链接:
    • NSTL
    • Elsevier

    Synthesis of sphere-like WO3 and their application to SO2 sensing

    Sun, MojieWang, YangZhang, ShiyuanZhang, Zhenye...
    6页
    查看更多>>摘要：The detection of SO2, one of the main SF6 decomposition gases, can be applied to diagnose faults in gas-insulated electrical equipment. In this study, spherical WO3 nanoparticles were prepared by a simple hydrothermal method. Their physical phase, microstructure and ability to sense SO2 gas were investigated by various techniques. The experimental results show that the spherical gas sensors of WO3 have excellent performance for SO2 gas detection in terms of selectivity, response time and operating temperature, and can be used for effective detection of the major decomposition products of SF6.
      原文链接:
    • NSTL
    • Elsevier

    Large non-volatile modulation of perpendicular magnetic anisotropy in Pb (Zr0.2Ti0.8) O-3/SrRuO3

    Liu, PengfeiMiao, JunLiu, QiXu, Zedong...
    5页
    查看更多>>摘要：Non-volatile control of the magnetic properties via ferroelectric polarization underpins many spintronic proposals into applied devices. How to manipulate the perpendicular magnetic anisotropy (PMA) in the ferroelectric/ferromagnetic-oxide heterostructure is still an interesting issue. Here, a Pb(Zr0.2Ti0.8)O-3 (PZT)/SrRuO3 (SRO) multiferroic heterostructure is prepared for realizing the modulation of PMA. Interestingly, a large non-volatile modulation of PMA can be realized with opposite polarization fields in PZT. These changes can be attributed to the migration of oxygen vacancies in the interface of PZT/SRO. Our results pave a way for realizing the large non-volatile modulation in SRO-based spintronic devices.
      原文链接:
    • NSTL
    • Elsevier